N-cyclopropyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 572077
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: C(=O)(NC1CC1)c1cc(c2cc(c3n[nH]cc3)ccc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)c1cccc(c1)c1n[nH]cc1)NC1CC1
• InChI: InChI=1S/C18H16N4O/c23-18(21-15-4-5-15)14-6-8-19-17(11-14)13-3-1-2-12(10-13)16-7-9-20-22-16/h1-3,6-11,15H,4-5H2,(H,20,22)(H,21,23)
• InChIKey: CAWYVONTAYZINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(1H-pyrazol-3-yl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.35193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6649187
• LogD (pH = 7.4): 2.6657786
• Log P: 2.6657896
• 摩尔折射率: 88.3032 cm^3
• 极化性: 35.814137 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4